8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(1-methyltetrazol-5-yl)methyl]purine-2,6-dione

C20H28N10O2 — CID 66953722

About 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(1-methyltetrazol-5-yl)methyl]purine-2,6-dione

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(1-methyltetrazol-5-yl)methyl]purine-2,6-dione (PubChem CID 66953722) has the molecular formula C20H28N10O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(1-methyltetrazol-5-yl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(1-methyltetrazol-5-yl)methyl]purine-2,6-dione
• PubChem CID: 66953722
• Molecular Formula: C20H28N10O2
• Molecular Weight: 440.51 g/mol
• Exact Mass: 440.24
• IUPAC Name: 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(1-methyltetrazol-5-yl)methyl]purine-2,6-dione
• SMILES: CC(C)=CCn1c(N2CCC3CNCC32)nc2c1c(=O)n(Cc1nnnn1C)c(=O)n2C
• InChI: InChI=1S/C20H28N10O2/c1-12(2)5-7-29-16-17(22-19(29)28-8-6-13-9-21-10-14(13)28)26(3)20(32)30(18(16)31)11-15-23-24-25-27(15)4/h5,13-14,21H,6-11H2,1-4H3
• InChIKey: WRFTZHMMLKQQGB-UHFFFAOYSA-N
• XLogP: -0.77
• TPSA: 120.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.51
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(1-methyltetrazol-5-yl)methyl]purine-2,6-dione?

The IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(1-methyltetrazol-5-yl)methyl]purine-2,6-dione (CID 66953722) is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(1-methyltetrazol-5-yl)methyl]purine-2,6-dione.

What is the SMILES notation for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(1-methyltetrazol-5-yl)methyl]purine-2,6-dione?

The canonical SMILES for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(1-methyltetrazol-5-yl)methyl]purine-2,6-dione is CC(C)=CCn1c(N2CCC3CNCC32)nc2c1c(=O)n(Cc1nnnn1C)c(=O)n2C.

What is the InChIKey of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(1-methyltetrazol-5-yl)methyl]purine-2,6-dione?

The InChIKey is WRFTZHMMLKQQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N10O2/c1-12(2)5-7-29-16-17(22-19(29)28-8-6-13-9-21-10-14(13)28)26(3)20(32)30(18(16)31)11-15-23-24-25-27(15)4/h5,13-14,21H,6-11H2,1-4H3.

What are the key properties of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(1-methyltetrazol-5-yl)methyl]purine-2,6-dione?

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(1-methyltetrazol-5-yl)methyl]purine-2,6-dione has a molecular weight of 440.51 g/mol, XLogP of -0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(1-methyltetrazol-5-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 66953722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).